|First-principles investigation on elastic, electronic, and optical properties of Ti3O5|
|Alternative Title||First-principles investigation on elastic, electronic, and optical properties of Ti_3O_5
|Fu XianKai; Chen WanQi; Jiang ZhongSheng; Yang Bo; Zhao Xiang; Zuo Liang
|Source Publication||ACTA PHYSICA SINICA
|Abstract||Ti3O5 is a highly anticipated functional material due to its intriguing physical properties and multiincentive phase transition process. This material undergoes a reversible first-order phase transition between lambda phase and beta phase, accompanied by drastic changes in the electronic and atomic structure. The amazing way of changing phase such as light, heat, pressure and electric current makes this material promise to be used in future optical information storage and heat storage. In this work, structural, elastic, electronic and optical properties of lambda-Ti3O5 and beta-Ti3O5 are calculated by using a first-principles approach, according to density functional theory (DFT). The LSDA, GGA-PBE, GGA-91, GGA-PS and GGA-RP are compared among them to obtain a suitable method of characterizing the crystal structure and electronic structure of beta-Ti3O5 and beta-Ti3O5. The energy gap at the Fermi level of beta-Ti3O5 can be obtained only when the extra Coulomb correlation U effect of Ti 3d electrons is considered. A complete set of elastic parameters for both phases are first reported. The calculated elastic constant satisfies the Born stability criterion, indicating that A phase and 13 phase have good mechanical structural stability. The two phases are more resistant to volume changes than to shape changes and both behave as ductile materials. On the (010) plane, the elastic anisotropy of A phase is weaker than that of 13 phase. Studies on the electronic structure show that the local charge of Ti3 is transferred to Tie, resulting in the transformation of the semiconductor 13 phase to the metal A phase. There are large differences in optical property such as absorption and reflectivity between these two structures, indicating that they can be applied to the field of optical storage materials. In this paper we also present a new insight into the photoinduced phase transition process of this material. The mechanism of photoinduced phase transition from lambda-Ti3O5 to beta-Ti3O5 is considered as stimulated emission effect. The results are of significance particularly for practically applying Ti3O5 and understanding its phase change mechanism.|
Fu XianKai,Chen WanQi,Jiang ZhongSheng,et al. First-principles investigation on elastic, electronic, and optical properties of Ti3O5[J]. ACTA PHYSICA SINICA,2019,68(20).
Fu XianKai,Chen WanQi,Jiang ZhongSheng,Yang Bo,Zhao Xiang,&Zuo Liang.(2019).First-principles investigation on elastic, electronic, and optical properties of Ti3O5.ACTA PHYSICA SINICA,68(20).
Fu XianKai,et al."First-principles investigation on elastic, electronic, and optical properties of Ti3O5".ACTA PHYSICA SINICA 68.20(2019).
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